6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one

C17H13BrN4O3 — CID 135505915

IUPAC6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1Cc1ccco1
InChIInChI=1S/C17H13BrN4O3/c18-9-3-4-12-11(6-9)17(24)21-16(20-12)14-13(23)8-22(15(14)19)7-10-2-1-5-25-10/h1-6,19,23H,7-8H2,(H,20,21,24)/b19-15-
InChIKeySUFKHNDFJMALNH-CYVLTUHYSA-N
MW401.22 g/mol
LogP3.04
Rot. Bonds3

About 6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one

6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135505915) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is 6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135505915
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1Cc1ccco1
InChIInChI=1S/C17H13BrN4O3/c18-9-3-4-12-11(6-9)17(24)21-16(20-12)14-13(23)8-22(15(14)19)7-10-2-1-5-25-10/h1-6,19,23H,7-8H2,(H,20,21,24)/b19-15-
InChIKeySUFKHNDFJMALNH-CYVLTUHYSA-N
XLogP3.04
TPSA106.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135505915) is 6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is [H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1Cc1ccco1.
What is the InChIKey of 6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is SUFKHNDFJMALNH-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c18-9-3-4-12-11(6-9)17(24)21-16(20-12)14-13(23)8-22(15(14)19)7-10-2-1-5-25-10/h1-6,19,23H,7-8H2,(H,20,21,24)/b19-15-.
What are the key properties of 6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one has a molecular weight of 401.22 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135505915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).